N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide

C17H22N4O5S — CID 146075191

IUPACN'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2ccccc2C#N)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H22N4O5S/c1-26-17(7-9-21(10-8-17)27(2,24)25)12-19-15(22)16(23)20-14-6-4-3-5-13(14)11-18/h3-6H,7-10,12H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyDYIJLTOQXLEULP-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.05
Rot. Bonds5

About N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide

N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide (PubChem CID 146075191) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide
PubChem CID146075191
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide
SMILESCOC1(CNC(=O)C(=O)Nc2ccccc2C#N)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H22N4O5S/c1-26-17(7-9-21(10-8-17)27(2,24)25)12-19-15(22)16(23)20-14-6-4-3-5-13(14)11-18/h3-6H,7-10,12H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyDYIJLTOQXLEULP-UHFFFAOYSA-N
XLogP0.05
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]benzamide
CID 146080554
N'-(2-cyanophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]oxamide
CID 129355855
N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]furan-2-carboxamide
CID 146074971
N'-(2-cyanophenyl)-N-propyloxamide
CID 7292742
3-(2-chlorophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]prop-2-enamide
CID 171148556
5-bromo-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]furan-2-carboxamide
CID 146075012
3-fluoro-4-methoxy-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]benzamide
CID 146075050
N'-(2-cyanophenyl)-N-pentyloxamide
CID 7541464
N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 154576685
N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 146080605
N'-(2-cyanophenyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 91624117
N-[2-(2-chlorophenyl)-2-methoxyethyl]-N'-(2-cyanophenyl)oxamide
CID 90623942

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide?
The IUPAC name of N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide (CID 146075191) is N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide.
What is the SMILES notation for N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide?
The canonical SMILES for N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide is COC1(CNC(=O)C(=O)Nc2ccccc2C#N)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide?
The InChIKey is DYIJLTOQXLEULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-26-17(7-9-21(10-8-17)27(2,24)25)12-19-15(22)16(23)20-14-6-4-3-5-13(14)11-18/h3-6H,7-10,12H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide?
N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide has a molecular weight of 394.45 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanophenyl)-N-[(4-methoxy-1-methylsulfonylpiperidin-4-yl)methyl]oxamide is sourced from PubChem (CID 146075191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).